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Fe7GaN2_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaFe7GaN2
Crystal Systemcubic
Input SG225
Solved SG115
R20.9984
Chi20.0188
Rwp/Wr3.9924
Statusaccepted
Valid Structures10
Candidates126
Total Time1h 40m 56.8s
Search Details
Phase 1 SGs160
Phase 2 Pairs85
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
74 1 127 178.9 0.0002 32 15 0.226 8.270 2.616 75 1 176 230.0 0.0001 30 21 0.245 5.038 10.464 76 1 176 221.8 0.0001 26 26 0.248 6.041 7.018 77 1 109 438.6 0.0002 38 9 0.294 12.812 2.672 78 3 123 146.3 0.0013 14 16 0.302 8.276 2.136 79 1 99 146.3 0.0013 16 16 0.323 8.276 2.136 80 1 122 438.6 0.0002 50 9 0.337 12.812 2.672 81 1 176 229.6 0.0175 28 20 1.711 5.232 9.686 82 1 176 248.4 0.0540 24 27 2.987 6.525 6.737 83 1 176 216.5 0.1211 22 26 3.621 6.525 5.873 84 1 176 196.9 0.1385 24 24 3.662 5.651 7.121 85 1 176 248.1 0.1425 24 28 4.478 7.013 5.826 [Pair 1/85] vol=71.6 ų, spg=115, dims= 5.232 2.616: 1 WP choices. WP #1: spg=115, count=1, dof=3, n_wps=7, wyckoff=[['2g', '2g', '1c', '1b', '1a'], ['1d'], ['2g']] [Pair 2/85] vol=404.9 ų, spg=225, dims= 7.398: 1 WP choices. WP #1: spg=225, count=1, dof=0, n_wps=4, wyckoff=[['24d', '4b'], ['4a'], ['8c']] ID 1-1: * 40 1 225 Fm-3m 8.02 24d 4b 4a 8c , vol=404.9 ų 0.977, -8.014, 0.035, 0.000 3.992, 0.998, 0.019, -0.1, 8.9s [best-energy-ok] Metrics: Wr=3.9924, R2=0.9984, Chi2=0.0188, score=-0.1032, accepted=True, E=-8.0141, dE=0.0000 Final refinement results: Wr=3.9924, R2=0.9984, Chi2=0.0188 Best structure saved to 0510/cifs/Match_Fe7GaN2_225.cif Accepted solution: spg=225, Wr=3.9924, R2=0.9984, Chi2=0.0188, score=-0.1032, E=-8.0141, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 1 structures have been explored [Pair 3/85] vol=71.6 ų, spg=123, dims= 5.232 2.616: 3 WP choices. WP #1: spg=123, count=1, dof=3, n_wps=5, wyckoff=[['4i', '2g', '1a'], ['1c'], ['2g']] WP #2: spg=123, count=1, dof=2, n_wps=6, wyckoff=[['2h', '2f', '2e', '1d'], ['1c'], ['2g']] WP #3: spg=123, count=2, dof=2, n_wps=6, wyckoff=[['4i', '1d', '1c', '1b'], ['1a'], ['2h']] [Pair 4/85] vol=71.6 ų, spg=99, dims= 5.232 2.616: 1 WP choices. WP #1: spg=99, count=1, dof=8, n_wps=8, wyckoff=[['2c', '2c', '1b', '1a', '1a'], ['1b'], ['1b', '1a']] [Pair 5/85] vol=58.5 ų, spg=115, dims= 5.232 2.136: 1 WP choices. WP #1: spg=115, count=1, dof=3, n_wps=7, wyckoff=[['2g', '2g', '1c', '1b', '1a'], ['1d'], ['2g']] [Pair 6/85] vol=179.0 ų, spg=139, dims= 8.272 2.616: 2 WP choices. WP #1: spg=139, count=1, dof=3, n_wps=5, wyckoff=[['8g', '4e', '2b'], ['2a'], ['4e']] WP #2: spg=139, count=1, dof=2, n_wps=5, wyckoff=[['8g', '4d', '2a'], ['2b'], ['4e']] [Pair 7/85] vol=71.6 ų, spg=115, dims= 3.699 5.231: 1 WP choices. WP #1: spg=115, count=1, dof=3, n_wps=7, wyckoff=[['2g', '2g', '1c', '1b', '1a'], ['1d'], ['2g']] ID 2-16: * 10 5 115 P-4m2 11.33 2g 2g 1c 1b 1a 1d 2g , vol=71.6 ų nan, -3.566, 0.000, 0.000 [Pair 8/85] vol=101.2 ų, spg=115, dims= 5.232 3.698: 1 WP choices. WP #1: spg=115, count=1, dof=3, n_wps=7, wyckoff=[['2g', '2g', '1c', '1b', '1a'], ['1d'], ['2g']] [Pair 9/85] vol=58.5 ų, spg=115, dims= 3.699 4.271: 1 WP choices. WP #1: spg=115, count=1, dof=3, n_wps=7, wyckoff=[['2g', '2g', '1c', '1b', '1a'], ['1d'], ['2g']] ID 3-13: * 10 5 115 P-4m2 13.88 2g 2g 1c 1b 1a 1d 2g , vol=58.5 ų nan, -3.566, 0.000, 0.000 [Pair 10/85] vol=58.5 ų, spg=123, dims= 5.232 2.136: 3 WP choices. WP #1: spg=123, count=1, dof=3, n_wps=5, wyckoff=[['4i', '2g', '1a'], ['1c'], ['2g']] WP #2: spg=123, count=1, dof=2, n_wps=6, wyckoff=[['2h', '2f', '2e', '1d'], ['1c'], ['2g']] WP #3: spg=123, count=2, dof=2, n_wps=6, wyckoff=[['4i', '1d', '1c', '1b'], ['1a'], ['2h']] [Pair 11/85] vol=58.5 ų, spg=99, dims= 5.232 2.136: 1 WP choices. WP #1: spg=99, count=1, dof=8, n_wps=8, wyckoff=[['2c', '2c', '1b', '1a', '1a'], ['1b'], ['1b', '1a']] [Pair 12/85] vol=73.1 ų, spg=115, dims= 5.849 2.136: 1 WP choices. WP #1: spg=115, count=1, dof=3, n_wps=7, wyckoff=[['2g', '2g', '1c', '1b', '1a'], ['1d'], ['2g']] [Pair 13/85] vol=175.3 ų, spg=176, dims= 7.398 3.700: 1 WP choices. WP #1: spg=176, count=1, dof=4, n_wps=4, wyckoff=[['12i', '2d'], ['2b'], ['4f']] [Pair 14/85] vol=116.9 ų, spg=115, dims= 7.399 2.136: 1 WP choices. WP #1: spg=115, count=1, dof=3, n_wps=7, wyckoff=[['2g', '2g', '1c', '1b', '1a'], ['1d'], ['2g']] [Pair 15/85] vol=71.6 ų, spg=123, dims= 3.699 5.231: 3 WP choices. WP #1: spg=123, count=1, dof=3, n_wps=5, wyckoff=[['4i', '2g', '1a'], ['1c'], ['2g']] WP #2: spg=123, count=1, dof=2, n_wps=6, wyckoff=[['2h', '2f', '2e', '1d'], ['1c'], ['2g']] WP #3: spg=123, count=2, dof=2, n_wps=6, wyckoff=[['4i', '1d', '1c', '1b'], ['1a'], ['2h']] [Pair 16/85] vol=101.2 ų, spg=115, dims= 3.699 7.397: 1 WP choices. WP #1: spg=115, count=1, dof=3, n_wps=7, wyckoff=[['2g', '2g', '1c', '1b', '1a'], ['1d'], ['2g']] ID 4-2: * 10 5 115 P-4m2 8.02 2g 2g 1c 1b 1a 1d 2g , vol=101.2 ų 0.939, -7.665, 0.066, 0.097 15.552, 0.975, 0.285, -4.8, 5.7s ID 5-7: * 10 5 115 P-4m2 8.02 2g 2g 1c 1b 1a 1d 2g , vol=101.2 ų 0.941, -7.665, 0.065, 0.051 14.649, 0.978, 0.253, -4.4, 4.9s ID 6-8: * 10 5 115 P-4m2 8.02 2g 2g 1c 1b 1a 1d 2g , vol=101.2 ų 0.977, -7.916, 0.101, 0.099 4.220, 0.998, 0.021, -0.2, 2.8s [best-energy-ok] ID 7-13: * 10 5 115 P-4m2 8.02 2g 2g 1c 1b 1a 1d 2g , vol=101.2 ų 0.942, -7.665, 0.065, 0.056 15.950, 0.974, 0.300, -5.0, 5.4s ID 8-18: * 10 5 115 P-4m2 8.02 2g 2g 1c 1b 1a 1d 2g , vol=101.2 ų 0.939, -7.665, 0.066, 0.097 15.538, 0.975, 0.284, -4.8, 3.8s ID 9-19: * 10 5 115 P-4m2 8.02 2g 2g 1c 1b 1a 1d 2g , vol=101.2 ų 0.948, -7.665, 0.065, 0.068 14.950, 0.977, 0.263, -4.6, 11.4s ID 10-20: * 10 5 115 P-4m2 8.02 2g 2g 1c 1b 1a 1d 2g , vol=101.2 ų 0.977, -7.917, 0.102, 0.072 4.215, 0.998, 0.021, -0.2, 2.8s [best-energy-ok] Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=4.2153, R2=0.9982, Chi2=0.0209, score=-0.1930, accepted=True, E=-7.9168, dE=0.0972 Early stop: excellent solution found. Final refinement results: Wr=4.2153, R2=0.9982, Chi2=0.0209 Best structure saved to 0510/cifs/Match_Fe7GaN2_115.cif Accepted solution: spg=115, Wr=4.2153, R2=0.9982, Chi2=0.0209, score=-0.1930, E=-7.9168, dE=0.0972, Good fit found early: spg=115, R2=0.9982, Chi2=0.0209, dE_global=0.0972. Stopping search after pair 16/85 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 18.7s 2) Structure inference: 1h 30m 38.1s Total: 1h 40m 56.8s Best solution: spg=225, Wr=3.9924, R2=0.9984, Chi2=0.0188, score=-0.1032, E=-8.0141, dE=0.0000, Return best result in spg=225. Best inferred-SG score observed: -0.1032